BSSE-calculation

From: boehme -AatT- convex.HRZ.Uni-Marburg.DE (Boehme Marlis)
Subject: BSSE-calculation
Date: Fri, 19 Feb 93 13:16:14 +0100

  Dear Netters,
 There is a problem calculating the BSSE on organocopper-(I)-molecules.
 I use the basisset and expanded ECP's from Hay and Wadt for cu  and the
 Gaussian programm.
 The calculation for a dimere involving ghostfunctions for the coppercation
 gives a higher total energy than the calculation for the corresponding
 monomer without that functions. One expects a lower energy because of the
 better discription with the additional ghostfunctions. We assume that it is
 reasoned by the ECP-calculation.
 Any ideas?
 Marlis Boehme
 boehme -AatT- convex.uni-marburg.de